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20344-69-8 | 2,4-Pyrimidinediamine, 5-[(3,5-dimethoxyphenyl)methyl]-
CAS No: 20344-69-8 Catalog No: AG0028W8 MDL No:
Product Description
Catalog Number:
AG0028W8
Chemical Name:
2,4-Pyrimidinediamine, 5-[(3,5-dimethoxyphenyl)methyl]-
CAS Number:
20344-69-8
Molecular Formula:
C13H16N4O2
Molecular Weight:
260.2917
IUPAC Name:
5-[(3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
InChI:
InChI=1S/C13H16N4O2/c1-18-10-4-8(5-11(6-10)19-2)3-9-7-16-13(15)17-12(9)14/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
InChI Key:
HQXBYBOVCDPXCB-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1)OC)Cc1cnc(nc1N)N
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.127g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
260.297g/mol
Monoisotopic Mass:
260.127g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Adaptive neuro-fuzzy inference system: an instant and architecture-free predictor for improved QSAR studies. | Journal of medicinal chemistry 20010816 |
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